1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C18H17N3O2 — CID 15293063

IUPAC1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESO=[N+]([O-])c1ccccc1CC1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C18H17N3O2/c22-21(23)17-8-4-1-5-12(17)11-16-18-14(9-10-19-16)13-6-2-3-7-15(13)20-18/h1-8,16,19-20H,9-11H2
InChIKeyBHOIZQGIYHVQBG-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.51
Rot. Bonds3

About 1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 15293063) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID15293063
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESO=[N+]([O-])c1ccccc1CC1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C18H17N3O2/c22-21(23)17-8-4-1-5-12(17)11-16-18-14(9-10-19-16)13-6-2-3-7-15(13)20-18/h1-8,16,19-20H,9-11H2
InChIKeyBHOIZQGIYHVQBG-UHFFFAOYSA-N
XLogP3.51
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3300125
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)acetamide
CID 86001661
N,N-dimethyl-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methanamine
CID 10014060
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanamine;dihydrochloride
CID 132585352
6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 15341883
4-[2-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]ethyl]morpholine
CID 171396484
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6919090
(1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 100965004
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 697981
(1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7262088
1-[2-(1-azacycloundec-6-en-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 74052654
2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine
CID 14162516

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 15293063) is 1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is O=[N+]([O-])c1ccccc1CC1NCCc2c1[nH]c1ccccc21.
What is the InChIKey of 1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is BHOIZQGIYHVQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c22-21(23)17-8-4-1-5-12(17)11-16-18-14(9-10-19-16)13-6-2-3-7-15(13)20-18/h1-8,16,19-20H,9-11H2.
What are the key properties of 1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 307.35 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 15293063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).